|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CH3SSCH3 (Disulfide, dimethyl)
1A C2
1910171554
InChI=1S/C2H6S2/c1-3-4-2/h1-2H3 INChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N
PBEPBE/6-31G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| S1 |
-0.4559 |
0.9331 |
-0.4965 |
|
-0.5066 |
-0.4447 |
0.9331 |
| S2 |
0.4559 |
-0.9331 |
-0.4965 |
|
-0.4862 |
0.4669 |
-0.9331 |
| C3 |
0.4559 |
1.8615 |
0.7995 |
|
0.8095 |
0.4380 |
1.8615 |
| C4 |
-0.4559 |
-1.8615 |
0.7995 |
|
0.7891 |
-0.4737 |
-1.8615 |
| H5 |
0.0466 |
2.8844 |
0.7797 |
|
0.7806 |
0.0291 |
2.8844 |
| H6 |
0.2906 |
1.4291 |
1.7969 |
|
1.8030 |
0.2504 |
1.4291 |
| H7 |
1.5302 |
1.8954 |
0.5706 |
|
0.6046 |
1.5171 |
1.8954 |
| H8 |
-0.0466 |
-2.8844 |
0.7797 |
|
0.7785 |
-0.0640 |
-2.8844 |
| H9 |
-0.2906 |
-1.4291 |
1.7969 |
|
1.7900 |
-0.3307 |
-1.4291 |
| H10 |
-1.5302 |
-1.8954 |
0.5706 |
|
0.5362 |
-1.5426 |
-1.8954 |
Atom - Atom Distances (Å)
| |
S1 |
S2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| S1 |
| 2.0770 |
1.8366 |
3.0804 |
2.3852 |
2.4624 |
2.4515 |
4.0459 |
3.2965 |
3.2083 |
| S2 |
2.0770 |
| 3.0804 |
1.8366 |
4.0459 |
3.2965 |
3.2083 |
2.3852 |
2.4624 |
2.4515 |
| C3 |
1.8366 |
3.0804 |
| 3.8330 |
1.1020 |
1.0996 |
1.0990 |
4.7725 |
3.5185 |
4.2558 |
| C4 |
3.0804 |
1.8366 |
3.8330 |
| 4.7725 |
3.5185 |
4.2558 |
1.1020 |
1.0996 |
1.0990 |
| H5 |
2.3852 |
4.0459 |
1.1020 |
4.7725 |
| 1.7923 |
1.7953 |
5.7696 |
4.4447 |
5.0376 |
| H6 |
2.4624 |
3.2965 |
1.0996 |
3.5185 |
1.7923 |
| 1.8050 |
4.4447 |
2.9167 |
3.9840 |
| H7 |
2.4515 |
3.2083 |
1.0990 |
4.2558 |
1.7953 |
1.8050 |
| 5.0376 |
3.9840 |
4.8721 |
| H8 |
4.0459 |
2.3852 |
4.7725 |
1.1020 |
5.7696 |
4.4447 |
5.0376 |
| 1.7923 |
1.7953 |
| H9 |
3.2965 |
2.4624 |
3.5185 |
1.0996 |
4.4447 |
2.9167 |
3.9840 |
1.7923 |
| 1.8050 |
| H10 |
3.2083 |
2.4515 |
4.2558 |
1.0990 |
5.0376 |
3.9840 |
4.8721 |
1.7953 |
1.8050 |
|
Maximum atom distance is 5.7696Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
S2 |
C4 |
103.662 |
|
S2 |
S1 |
C3 |
103.662 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S1 |
C3 |
H5 |
105.792 |
|
S1 |
C3 |
H6 |
111.511 |
|
S1 |
C3 |
H7 |
110.732 |
|
S2 |
C4 |
H8 |
105.792 |
|
S2 |
C4 |
H9 |
111.511 |
|
S2 |
C4 |
H10 |
110.732 |
|
H5 |
C3 |
H6 |
108.992 |
|
H5 |
C3 |
H7 |
109.313 |
|
H6 |
C3 |
H7 |
110.369 |
|
H8 |
C4 |
H9 |
108.992 |
|
H8 |
C4 |
H10 |
109.313 |
|
H9 |
C4 |
H10 |
110.369 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.